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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

4awg

2.600 Å

X-ray

2012-06-03

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Polymerase acidic protein
ID:C3W5S0_I09A0
AC:C3W5S0
Organism:Influenza A virus
Reign:Viruses
TaxID:641501
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
C100 %


Ligand binding site composition:

B-Factor:30.870
Number of residues:33
Including
Standard Amino Acids: 30
Non Standard Amino Acids: 2
Water Molecules: 1
Cofactors:
Metals: MN MN

Cavity properties

LigandabilityVolume (Å3)
0.479796.500

% Hydrophobic% Polar
42.3757.63
According to VolSite

Ligand :
4awg_3 Structure
HET Code: CI3
Formula: C23H24ClNO4
Molecular weight: 413.894 g/mol
DrugBank ID: -
Buried Surface Area:54.22 %
Polar Surface area: 81.87 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 2
Rings: 3
Aromatic rings: 2
Anionic atoms: 1
Cationic atoms: 1
Rule of Five Violation: 0
Rotatable Bonds: 7

Mass center Coordinates

XYZ
-4.34862-24.961751.8308


Binding mode :
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Binding mode
BioSolveIT Image generated by PoseView
Protein
Binding Site
Ligand
Interaction pattern
hydrophobic (CA)
aromatic (CZ)
hydrogen bond acceptor (O)
hydrogen bond acceptor/donor (OG)
hydrogen bond donor (N)
positively ionized (NZ)
negatively ionized (OD1)
metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
CEBCBALA- 203.530Hydrophobic
CLCBALA- 203.50Hydrophobic
COCD2TYR- 244.490Hydrophobic
CKCZTYR- 243.940Hydrophobic
CE2CBTYR- 243.870Hydrophobic
CLCG2ILE- 383.740Hydrophobic
CLCGLEU- 424.320Hydrophobic
CEACGGLU- 804.040Hydrophobic
CE1CGARG- 844.270Hydrophobic
CD1CD1LEU- 1063.60Hydrophobic
O14OD2ASP- 1082.97146.58H-Bond
(Ligand Donor)
OANNZLYS- 1343.970Ionic
(Protein Cationic)
O14MN MN- 9012.30Metal Acceptor
OAOMN MN- 9012.140Metal Acceptor
O13MN MN- 9022.070Metal Acceptor
O14MN MN- 9022.140Metal Acceptor